6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide

C29H35F3N8O3 — CID 126680797

IUPAC6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide
SMILESC#CC1(COc2nc(C(=O)N[C@@H](C)C(F)(F)F)cc(N3CCC(c4[nH]nc5nccc(OCCN(C)C)c45)CC3)n2)CC1
InChIInChI=1S/C29H35F3N8O3/c1-5-28(9-10-28)17-43-27-35-20(26(41)34-18(2)29(30,31)32)16-22(36-27)40-12-7-19(8-13-40)24-23-21(42-15-14-39(3)4)6-11-33-25(23)38-37-24/h1,6,11,16,18-19H,7-10,12-15,17H2,2-4H3,(H,34,41)(H,33,37,38)/t18-/m0/s1
InChIKeyJQZZDKZSRAILGW-SFHVURJKSA-N
MW600.65 g/mol
LogP3.55
Rot. Bonds11

About 6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide

6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide (PubChem CID 126680797) has the molecular formula C29H35F3N8O3 and a molecular weight of 600.65 g/mol. Its IUPAC name is 6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide
PubChem CID126680797
Molecular FormulaC29H35F3N8O3
Molecular Weight600.65 g/mol
Exact Mass600.28
IUPAC Name6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide
SMILESC#CC1(COc2nc(C(=O)N[C@@H](C)C(F)(F)F)cc(N3CCC(c4[nH]nc5nccc(OCCN(C)C)c45)CC3)n2)CC1
InChIInChI=1S/C29H35F3N8O3/c1-5-28(9-10-28)17-43-27-35-20(26(41)34-18(2)29(30,31)32)16-22(36-27)40-12-7-19(8-13-40)24-23-21(42-15-14-39(3)4)6-11-33-25(23)38-37-24/h1,6,11,16,18-19H,7-10,12-15,17H2,2-4H3,(H,34,41)(H,33,37,38)/t18-/m0/s1
InChIKeyJQZZDKZSRAILGW-SFHVURJKSA-N
XLogP3.55
TPSA121.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.65
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide (CID 126680797) is 6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide is C#CC1(COc2nc(C(=O)N[C@@H](C)C(F)(F)F)cc(N3CCC(c4[nH]nc5nccc(OCCN(C)C)c45)CC3)n2)CC1.
What is the InChIKey of 6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide?
The InChIKey is JQZZDKZSRAILGW-SFHVURJKSA-N. The full InChI is InChI=1S/C29H35F3N8O3/c1-5-28(9-10-28)17-43-27-35-20(26(41)34-18(2)29(30,31)32)16-22(36-27)40-12-7-19(8-13-40)24-23-21(42-15-14-39(3)4)6-11-33-25(23)38-37-24/h1,6,11,16,18-19H,7-10,12-15,17H2,2-4H3,(H,34,41)(H,33,37,38)/t18-/m0/s1.
What are the key properties of 6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide?
6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide has a molecular weight of 600.65 g/mol, XLogP of 3.55, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 126680797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).